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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: sokolov ay. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.
Structures and transition states of Ge2CH2.
Vogt-Geisse S, Sokolov AY, McNew SR, Yamaguchi Y, Schaefer HF 3rd. Vogt-Geisse S, et al. Among authors: sokolov ay. J Phys Chem A. 2013 Jul 18;117(28):5765-74. doi: 10.1021/jp402395v. Epub 2013 Jul 2. J Phys Chem A. 2013. PMID: 23773133
BeCH2: the simplest metal carbene. High levels of theory.
Qiu Y, Sokolov AY, Yamaguchi Y, Schaefer HF 3rd. Qiu Y, et al. Among authors: sokolov ay. J Phys Chem A. 2013 Sep 26;117(38):9266-73. doi: 10.1021/jp406579w. Epub 2013 Sep 12. J Phys Chem A. 2013. PMID: 23972228
68 results